methyl 3-(4-chlorophenyl)-2-cyano-3H-benzo[g][1]benzofuran-2-carboximidate

C21H15ClN2O2 — CID 102134146

IUPACmethyl 3-(4-chlorophenyl)-2-cyano-3H-benzo[g][1]benzofuran-2-carboximidate
SMILES[H]/N=C(\OC)C1(C#N)Oc2c(ccc3ccccc23)C1c1ccc(Cl)cc1
InChIInChI=1S/C21H15ClN2O2/c1-25-20(24)21(12-23)18(14-6-9-15(22)10-7-14)17-11-8-13-4-2-3-5-16(13)19(17)26-21/h2-11,18,24H,1H3/b24-20-
InChIKeyDZXNXZRZDPQCPE-GFMRDNFCSA-N
MW362.82 g/mol
LogP4.90
Rot. Bonds2

About methyl 3-(4-chlorophenyl)-2-cyano-3H-benzo[g][1]benzofuran-2-carboximidate

methyl 3-(4-chlorophenyl)-2-cyano-3H-benzo[g][1]benzofuran-2-carboximidate (PubChem CID 102134146) has the molecular formula C21H15ClN2O2 and a molecular weight of 362.82 g/mol. Its IUPAC name is methyl 3-(4-chlorophenyl)-2-cyano-3H-benzo[g][1]benzofuran-2-carboximidate.

Molecular Properties

Compound Namemethyl 3-(4-chlorophenyl)-2-cyano-3H-benzo[g][1]benzofuran-2-carboximidate
PubChem CID102134146
Molecular FormulaC21H15ClN2O2
Molecular Weight362.82 g/mol
Exact Mass362.08
IUPAC Namemethyl 3-(4-chlorophenyl)-2-cyano-3H-benzo[g][1]benzofuran-2-carboximidate
SMILES[H]/N=C(\OC)C1(C#N)Oc2c(ccc3ccccc23)C1c1ccc(Cl)cc1
InChIInChI=1S/C21H15ClN2O2/c1-25-20(24)21(12-23)18(14-6-9-15(22)10-7-14)17-11-8-13-4-2-3-5-16(13)19(17)26-21/h2-11,18,24H,1H3/b24-20-
InChIKeyDZXNXZRZDPQCPE-GFMRDNFCSA-N
XLogP4.90
TPSA66.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.82
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-chlorophenyl)-2-cyano-3H-benzo[g][1]benzofuran-2-carboximidate?
The IUPAC name of methyl 3-(4-chlorophenyl)-2-cyano-3H-benzo[g][1]benzofuran-2-carboximidate (CID 102134146) is methyl 3-(4-chlorophenyl)-2-cyano-3H-benzo[g][1]benzofuran-2-carboximidate.
What is the SMILES notation for methyl 3-(4-chlorophenyl)-2-cyano-3H-benzo[g][1]benzofuran-2-carboximidate?
The canonical SMILES for methyl 3-(4-chlorophenyl)-2-cyano-3H-benzo[g][1]benzofuran-2-carboximidate is [H]/N=C(\OC)C1(C#N)Oc2c(ccc3ccccc23)C1c1ccc(Cl)cc1.
What is the InChIKey of methyl 3-(4-chlorophenyl)-2-cyano-3H-benzo[g][1]benzofuran-2-carboximidate?
The InChIKey is DZXNXZRZDPQCPE-GFMRDNFCSA-N. The full InChI is InChI=1S/C21H15ClN2O2/c1-25-20(24)21(12-23)18(14-6-9-15(22)10-7-14)17-11-8-13-4-2-3-5-16(13)19(17)26-21/h2-11,18,24H,1H3/b24-20-.
What are the key properties of methyl 3-(4-chlorophenyl)-2-cyano-3H-benzo[g][1]benzofuran-2-carboximidate?
methyl 3-(4-chlorophenyl)-2-cyano-3H-benzo[g][1]benzofuran-2-carboximidate has a molecular weight of 362.82 g/mol, XLogP of 4.90, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-chlorophenyl)-2-cyano-3H-benzo[g][1]benzofuran-2-carboximidate is sourced from PubChem (CID 102134146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).